HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 14.421 | 12.226 | 19.461 | 90.00 | 132.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.060 | 11.917 | 19.066 | 90.00 | 131.07 | 90.00 | -1697.193 eV | 1.27% | Download CIF |
| MACE-OFF | P21/c (14) | 14.084 | 11.950 | 18.986 | 90.00 | 131.43 | 90.00 | -181389.644 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 14.331 | 12.156 | 19.330 | 90.00 | 131.79 | 90.00 | -1688.752 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.411 | 12.237 | 18.193 | 90.00 | 128.63 | 90.00 | -1697.335 eV | 2.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.403 | 12.442 | 18.352 | 90.00 | 129.00 | 90.00 | -181389.598 kJ/mol | 2.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.495 | 12.567 | 18.627 | 90.00 | 128.54 | 90.00 | -1688.678 eV | 2.58% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.